(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C23H25ClN6O5 — CID 135386661

IUPAC(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCn1c(=O)n(CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C23H25ClN6O5/c1-23(2,3)35-21(33)28-16(20(31)32)8-10-30-18-11-13(5-6-17(18)29(4)22(30)34)27-15-7-9-26-19(24)14(15)12-25/h5-7,9,11,16H,8,10H2,1-4H3,(H,26,27)(H,28,33)(H,31,32)/t16-/m0/s1
InChIKeyYMQAQIFGOBKSKN-INIZCTEOSA-N
MW500.94 g/mol
LogP3.37
Rot. Bonds7

About (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 135386661) has the molecular formula C23H25ClN6O5 and a molecular weight of 500.94 g/mol. Its IUPAC name is (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID135386661
Molecular FormulaC23H25ClN6O5
Molecular Weight500.94 g/mol
Exact Mass500.16
IUPAC Name(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCn1c(=O)n(CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C23H25ClN6O5/c1-23(2,3)35-21(33)28-16(20(31)32)8-10-30-18-11-13(5-6-17(18)29(4)22(30)34)27-15-7-9-26-19(24)14(15)12-25/h5-7,9,11,16H,8,10H2,1-4H3,(H,26,27)(H,28,33)(H,31,32)/t16-/m0/s1
InChIKeyYMQAQIFGOBKSKN-INIZCTEOSA-N
XLogP3.37
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3,4-dimethylpentyl)-1-methylbenzimidazol-2-one
CID 142478603
5-[(2,5-dichloro-4-pyridinyl)amino]-3-[(3R)-3-hydroxybutyl]-1-methylbenzimidazol-2-one
CID 142478663
tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 167458324
(2S)-4-imidazo[4,5-b]pyridin-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10881739
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57115707
4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 53403784
3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143106551
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 124679414

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 135386661) is (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cn1c(=O)n(CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21.
What is the InChIKey of (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is YMQAQIFGOBKSKN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClN6O5/c1-23(2,3)35-21(33)28-16(20(31)32)8-10-30-18-11-13(5-6-17(18)29(4)22(30)34)27-15-7-9-26-19(24)14(15)12-25/h5-7,9,11,16H,8,10H2,1-4H3,(H,26,27)(H,28,33)(H,31,32)/t16-/m0/s1.
What are the key properties of (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 500.94 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 135386661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).